6-[4,6-di(butanoyl)-2-[5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]hexanoic acid

C42H55N2O10S2+ — CID 158168530

About 6-[4,6-di(butanoyl)-2-[5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]hexanoic acid

6-[4,6-di(butanoyl)-2-[5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]hexanoic acid (PubChem CID 158168530) has the molecular formula C42H55N2O10S2+ and a molecular weight of 812.04 g/mol. Its IUPAC name is 6-[4,6-di(butanoyl)-2-[5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[4,6-di(butanoyl)-2-[5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]hexanoic acid
• PubChem CID: 158168530
• Molecular Formula: C42H55N2O10S2+
• Molecular Weight: 812.04 g/mol
• Exact Mass: 811.33
• IUPAC Name: 6-[4,6-di(butanoyl)-2-[5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]hexanoic acid
• SMILES: CCCC(=O)c1cc(C(=O)CCC)c2c(c1)N(CCCCCC(=O)O)C(=CC=CC=CC1=[N+](CCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C1(C)C)C2(C)C
• InChI: InChI=1S/C42H54N2O10S2/c1-7-16-35(45)29-26-31(36(46)17-8-2)40-34(27-29)44(23-14-10-13-20-39(47)48)38(42(40,5)6)19-12-9-11-18-37-41(3,4)32-28-30(56(52,53)54)21-22-33(32)43(37)24-15-25-55(49,50)51/h9,11-12,18-19,21-22,26-28H,7-8,10,13-17,20,23-25H2,1-6H3,(H2-,47,48,49,50,51,52,53,54)/p+1
• InChIKey: YSMDXLWRKPXDBG-UHFFFAOYSA-O
• XLogP: 7.99
• TPSA: 186.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.04
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4,6-di(butanoyl)-2-[5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]hexanoic acid?

The IUPAC name of 6-[4,6-di(butanoyl)-2-[5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]hexanoic acid (CID 158168530) is 6-[4,6-di(butanoyl)-2-[5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]hexanoic acid.

What is the SMILES notation for 6-[4,6-di(butanoyl)-2-[5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]hexanoic acid?

The canonical SMILES for 6-[4,6-di(butanoyl)-2-[5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]hexanoic acid is CCCC(=O)c1cc(C(=O)CCC)c2c(c1)N(CCCCCC(=O)O)C(=CC=CC=CC1=[N+](CCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C1(C)C)C2(C)C.

What is the InChIKey of 6-[4,6-di(butanoyl)-2-[5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]hexanoic acid?

The InChIKey is YSMDXLWRKPXDBG-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H54N2O10S2/c1-7-16-35(45)29-26-31(36(46)17-8-2)40-34(27-29)44(23-14-10-13-20-39(47)48)38(42(40,5)6)19-12-9-11-18-37-41(3,4)32-28-30(56(52,53)54)21-22-33(32)43(37)24-15-25-55(49,50)51/h9,11-12,18-19,21-22,26-28H,7-8,10,13-17,20,23-25H2,1-6H3,(H2-,47,48,49,50,51,52,53,54)/p+1.

What are the key properties of 6-[4,6-di(butanoyl)-2-[5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]hexanoic acid?

6-[4,6-di(butanoyl)-2-[5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]hexanoic acid has a molecular weight of 812.04 g/mol, XLogP of 7.99, 20 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4,6-di(butanoyl)-2-[5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]hexanoic acid is sourced from PubChem (CID 158168530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).